USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 178 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -158:sc= -0.166 (180deg=-0.942) USER MOD Single : A 16 HIS : no HD1:sc= -5.11! C(o=-5.1!,f=-6.8!) USER MOD Single : A 19 SER OG : rot -99:sc= 0.726 USER MOD Single : A 20 LYS NZ :NH3+ -118:sc= -3.32 (180deg=-5.91!) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN :FLIP amide:sc= -5.17! C(o=-7.6!,f=-5.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.854 -17.407 2.194 1.00 0.00 N ATOM 2 CA GLY A 1 -1.313 -16.540 3.317 1.00 0.00 C ATOM 3 C GLY A 1 -2.115 -15.369 2.759 1.00 0.00 C ATOM 4 O GLY A 1 -1.606 -14.578 1.965 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.307 -18.206 2.573 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.679 -17.768 1.675 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.255 -16.852 1.550 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.926 -17.117 4.009 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.456 -16.172 3.881 1.00 0.00 H new ATOM 10 N VAL A 2 -3.370 -15.264 3.182 1.00 0.00 N ATOM 11 CA VAL A 2 -4.235 -14.190 2.723 1.00 0.00 C ATOM 12 C VAL A 2 -3.787 -12.854 3.312 1.00 0.00 C ATOM 13 O VAL A 2 -3.901 -11.811 2.668 1.00 0.00 O ATOM 14 CB VAL A 2 -5.677 -14.483 3.140 1.00 0.00 C ATOM 15 CG1 VAL A 2 -6.327 -15.428 2.126 1.00 0.00 C ATOM 16 CG2 VAL A 2 -5.684 -15.141 4.523 1.00 0.00 C ATOM 0 H VAL A 2 -3.808 -15.909 3.840 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.174 -14.128 1.636 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.238 -13.549 3.175 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.354 -15.634 2.427 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.324 -14.962 1.141 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.766 -16.362 2.087 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.711 -15.350 4.821 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.120 -16.073 4.485 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -5.226 -14.469 5.248 1.00 0.00 H new ATOM 26 N VAL A 3 -3.280 -12.896 4.540 1.00 0.00 N ATOM 27 CA VAL A 3 -2.819 -11.683 5.207 1.00 0.00 C ATOM 28 C VAL A 3 -1.765 -10.974 4.362 1.00 0.00 C ATOM 29 O VAL A 3 -1.788 -9.752 4.222 1.00 0.00 O ATOM 30 CB VAL A 3 -2.229 -12.032 6.574 1.00 0.00 C ATOM 31 CG1 VAL A 3 -1.716 -10.757 7.248 1.00 0.00 C ATOM 32 CG2 VAL A 3 -3.312 -12.669 7.448 1.00 0.00 C ATOM 0 H VAL A 3 -3.178 -13.749 5.090 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.671 -11.016 5.338 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.404 -12.733 6.446 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.295 -11.005 8.223 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.946 -10.301 6.626 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.541 -10.056 7.376 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.893 -12.918 8.423 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.136 -11.967 7.576 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.680 -13.576 6.968 1.00 0.00 H new ATOM 42 N ASP A 4 -0.843 -11.750 3.802 1.00 0.00 N ATOM 43 CA ASP A 4 0.217 -11.184 2.974 1.00 0.00 C ATOM 44 C ASP A 4 -0.376 -10.391 1.813 1.00 0.00 C ATOM 45 O ASP A 4 0.047 -9.269 1.538 1.00 0.00 O ATOM 46 CB ASP A 4 1.107 -12.303 2.429 1.00 0.00 C ATOM 47 CG ASP A 4 2.226 -11.710 1.579 1.00 0.00 C ATOM 48 OD1 ASP A 4 2.121 -11.776 0.366 1.00 0.00 O ATOM 49 OD2 ASP A 4 3.174 -11.199 2.155 1.00 0.00 O ATOM 0 H ASP A 4 -0.807 -12.764 3.905 1.00 0.00 H new ATOM 0 HA ASP A 4 0.815 -10.512 3.590 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.530 -12.877 3.253 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.512 -12.994 1.832 1.00 0.00 H new ATOM 54 N ILE A 5 -1.353 -10.983 1.136 1.00 0.00 N ATOM 55 CA ILE A 5 -1.996 -10.322 0.007 1.00 0.00 C ATOM 56 C ILE A 5 -2.873 -9.169 0.487 1.00 0.00 C ATOM 57 O ILE A 5 -2.825 -8.070 -0.064 1.00 0.00 O ATOM 58 CB ILE A 5 -2.847 -11.326 -0.771 1.00 0.00 C ATOM 59 CG1 ILE A 5 -1.995 -12.546 -1.132 1.00 0.00 C ATOM 60 CG2 ILE A 5 -3.367 -10.672 -2.053 1.00 0.00 C ATOM 61 CD1 ILE A 5 -2.876 -13.609 -1.790 1.00 0.00 C ATOM 0 H ILE A 5 -1.715 -11.913 1.347 1.00 0.00 H new ATOM 0 HA ILE A 5 -1.220 -9.923 -0.646 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.690 -11.639 -0.155 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.192 -12.254 -1.809 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.525 -12.952 -0.236 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.973 -11.389 -2.607 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.974 -9.803 -1.798 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.524 -10.358 -2.669 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -2.269 -14.477 -2.047 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.663 -13.909 -1.098 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -3.325 -13.200 -2.695 1.00 0.00 H new ATOM 73 N LEU A 6 -3.674 -9.429 1.516 1.00 0.00 N ATOM 74 CA LEU A 6 -4.556 -8.404 2.061 1.00 0.00 C ATOM 75 C LEU A 6 -3.768 -7.137 2.382 1.00 0.00 C ATOM 76 O LEU A 6 -4.134 -6.041 1.957 1.00 0.00 O ATOM 77 CB LEU A 6 -5.237 -8.926 3.333 1.00 0.00 C ATOM 78 CG LEU A 6 -6.622 -8.290 3.483 1.00 0.00 C ATOM 79 CD1 LEU A 6 -7.260 -8.764 4.790 1.00 0.00 C ATOM 80 CD2 LEU A 6 -6.487 -6.764 3.506 1.00 0.00 C ATOM 0 H LEU A 6 -3.730 -10.333 1.985 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.315 -8.165 1.316 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.329 -10.011 3.287 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.625 -8.694 4.205 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.249 -8.585 2.642 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.246 -8.312 4.898 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.358 -9.849 4.774 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.631 -8.469 5.630 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.474 -6.313 3.613 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.859 -6.467 4.346 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.032 -6.425 2.575 1.00 0.00 H new ATOM 92 N LYS A 7 -2.685 -7.296 3.134 1.00 0.00 N ATOM 93 CA LYS A 7 -1.852 -6.169 3.508 1.00 0.00 C ATOM 94 C LYS A 7 -1.423 -5.386 2.270 1.00 0.00 C ATOM 95 O LYS A 7 -1.482 -4.157 2.249 1.00 0.00 O ATOM 96 CB LYS A 7 -0.622 -6.687 4.255 1.00 0.00 C ATOM 97 CG LYS A 7 -0.163 -5.653 5.285 1.00 0.00 C ATOM 98 CD LYS A 7 -1.181 -5.592 6.432 1.00 0.00 C ATOM 99 CE LYS A 7 -0.461 -5.729 7.778 1.00 0.00 C ATOM 100 NZ LYS A 7 -1.456 -5.640 8.884 1.00 0.00 N ATOM 0 H LYS A 7 -2.367 -8.196 3.494 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.420 -5.499 4.153 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.857 -7.628 4.752 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.183 -6.892 3.549 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.821 -5.919 5.671 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.067 -4.674 4.816 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.726 -4.649 6.396 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.916 -6.389 6.320 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.067 -6.681 7.825 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.288 -4.944 7.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.968 -5.733 9.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.941 -4.721 8.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.154 -6.404 8.785 1.00 0.00 H new ATOM 114 N GLY A 8 -0.992 -6.109 1.241 1.00 0.00 N ATOM 115 CA GLY A 8 -0.559 -5.471 0.004 1.00 0.00 C ATOM 116 C GLY A 8 -1.710 -4.724 -0.651 1.00 0.00 C ATOM 117 O GLY A 8 -1.502 -3.768 -1.400 1.00 0.00 O ATOM 0 H GLY A 8 -0.934 -7.127 1.239 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.257 -4.779 0.213 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.171 -6.224 -0.682 1.00 0.00 H new ATOM 121 N ALA A 9 -2.924 -5.168 -0.362 1.00 0.00 N ATOM 122 CA ALA A 9 -4.114 -4.539 -0.924 1.00 0.00 C ATOM 123 C ALA A 9 -4.320 -3.153 -0.323 1.00 0.00 C ATOM 124 O ALA A 9 -4.539 -2.179 -1.043 1.00 0.00 O ATOM 125 CB ALA A 9 -5.344 -5.407 -0.648 1.00 0.00 C ATOM 0 H ALA A 9 -3.113 -5.958 0.255 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.976 -4.439 -2.001 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.228 -4.930 -1.071 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.207 -6.387 -1.104 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.474 -5.523 0.428 1.00 0.00 H new ATOM 131 N ALA A 10 -4.247 -3.070 1.003 1.00 0.00 N ATOM 132 CA ALA A 10 -4.425 -1.797 1.688 1.00 0.00 C ATOM 133 C ALA A 10 -3.292 -0.839 1.336 1.00 0.00 C ATOM 134 O ALA A 10 -3.506 0.363 1.181 1.00 0.00 O ATOM 135 CB ALA A 10 -4.458 -2.018 3.201 1.00 0.00 C ATOM 0 H ALA A 10 -4.067 -3.863 1.619 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.370 -1.360 1.365 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.591 -1.061 3.706 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.286 -2.680 3.454 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.520 -2.470 3.523 1.00 0.00 H new ATOM 141 N LYS A 11 -2.086 -1.382 1.212 1.00 0.00 N ATOM 142 CA LYS A 11 -0.919 -0.572 0.879 1.00 0.00 C ATOM 143 C LYS A 11 -1.082 0.073 -0.493 1.00 0.00 C ATOM 144 O LYS A 11 -0.556 1.157 -0.747 1.00 0.00 O ATOM 145 CB LYS A 11 0.332 -1.441 0.885 1.00 0.00 C ATOM 146 CG LYS A 11 1.578 -0.553 0.946 1.00 0.00 C ATOM 147 CD LYS A 11 2.826 -1.432 1.050 1.00 0.00 C ATOM 148 CE LYS A 11 4.065 -0.543 1.176 1.00 0.00 C ATOM 149 NZ LYS A 11 4.043 0.494 0.108 1.00 0.00 N ATOM 0 H LYS A 11 -1.891 -2.375 1.336 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.823 0.215 1.627 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.313 -2.116 1.740 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.360 -2.062 -0.011 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.635 0.074 0.056 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.519 0.116 1.804 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.749 -2.092 1.914 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.910 -2.069 0.170 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.087 -0.069 2.157 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.969 -1.147 1.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.008 0.846 -0.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.674 0.079 -0.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.432 1.282 0.402 1.00 0.00 H new ATOM 163 N ASP A 12 -1.808 -0.602 -1.376 1.00 0.00 N ATOM 164 CA ASP A 12 -2.028 -0.090 -2.724 1.00 0.00 C ATOM 165 C ASP A 12 -2.694 1.283 -2.679 1.00 0.00 C ATOM 166 O ASP A 12 -2.478 2.115 -3.560 1.00 0.00 O ATOM 167 CB ASP A 12 -2.910 -1.060 -3.513 1.00 0.00 C ATOM 168 CG ASP A 12 -2.889 -0.695 -4.993 1.00 0.00 C ATOM 169 OD1 ASP A 12 -3.414 -1.465 -5.781 1.00 0.00 O ATOM 170 OD2 ASP A 12 -2.349 0.350 -5.319 1.00 0.00 O ATOM 0 H ASP A 12 -2.252 -1.500 -1.185 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.060 0.006 -3.216 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.555 -2.081 -3.376 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.932 -1.025 -3.135 1.00 0.00 H new ATOM 175 N ILE A 13 -3.502 1.513 -1.649 1.00 0.00 N ATOM 176 CA ILE A 13 -4.190 2.792 -1.504 1.00 0.00 C ATOM 177 C ILE A 13 -3.237 3.850 -0.952 1.00 0.00 C ATOM 178 O ILE A 13 -3.209 4.984 -1.430 1.00 0.00 O ATOM 179 CB ILE A 13 -5.395 2.641 -0.567 1.00 0.00 C ATOM 180 CG1 ILE A 13 -6.466 1.754 -1.228 1.00 0.00 C ATOM 181 CG2 ILE A 13 -5.987 4.024 -0.278 1.00 0.00 C ATOM 182 CD1 ILE A 13 -6.259 0.292 -0.819 1.00 0.00 C ATOM 0 H ILE A 13 -3.696 0.838 -0.909 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.539 3.109 -2.487 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.071 2.176 0.364 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.460 2.087 -0.930 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.410 1.849 -2.312 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.844 3.921 0.388 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -5.232 4.651 0.196 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.307 4.485 -1.212 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.021 -0.329 -1.291 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.271 -0.039 -1.139 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.338 0.203 0.264 1.00 0.00 H new ATOM 194 N ALA A 14 -2.458 3.471 0.055 1.00 0.00 N ATOM 195 CA ALA A 14 -1.508 4.398 0.661 1.00 0.00 C ATOM 196 C ALA A 14 -0.282 4.568 -0.231 1.00 0.00 C ATOM 197 O ALA A 14 0.401 5.590 -0.175 1.00 0.00 O ATOM 198 CB ALA A 14 -1.075 3.878 2.033 1.00 0.00 C ATOM 0 H ALA A 14 -2.464 2.538 0.466 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.996 5.366 0.777 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.366 4.575 2.479 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.948 3.785 2.679 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.602 2.902 1.920 1.00 0.00 H new ATOM 204 N GLY A 15 -0.008 3.557 -1.048 1.00 0.00 N ATOM 205 CA GLY A 15 1.141 3.599 -1.945 1.00 0.00 C ATOM 206 C GLY A 15 0.933 4.617 -3.062 1.00 0.00 C ATOM 207 O GLY A 15 1.785 5.474 -3.299 1.00 0.00 O ATOM 0 H GLY A 15 -0.562 2.703 -1.108 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.038 3.854 -1.380 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.306 2.611 -2.376 1.00 0.00 H new ATOM 211 N HIS A 16 -0.200 4.514 -3.751 1.00 0.00 N ATOM 212 CA HIS A 16 -0.499 5.432 -4.845 1.00 0.00 C ATOM 213 C HIS A 16 -0.272 6.877 -4.406 1.00 0.00 C ATOM 214 O HIS A 16 0.326 7.671 -5.132 1.00 0.00 O ATOM 215 CB HIS A 16 -1.950 5.231 -5.317 1.00 0.00 C ATOM 216 CG HIS A 16 -2.854 6.281 -4.724 1.00 0.00 C ATOM 217 ND1 HIS A 16 -2.711 7.630 -5.011 1.00 0.00 N ATOM 218 CD2 HIS A 16 -3.924 6.193 -3.868 1.00 0.00 C ATOM 219 CE1 HIS A 16 -3.669 8.293 -4.339 1.00 0.00 C ATOM 220 NE2 HIS A 16 -4.437 7.464 -3.625 1.00 0.00 N ATOM 0 H HIS A 16 -0.919 3.812 -3.574 1.00 0.00 H new ATOM 0 HA HIS A 16 0.172 5.220 -5.677 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -1.994 5.279 -6.405 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.298 4.239 -5.028 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.309 5.276 -3.447 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -3.802 9.364 -4.372 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -5.228 7.710 -3.030 1.00 0.00 H new ATOM 228 N LEU A 17 -0.754 7.208 -3.213 1.00 0.00 N ATOM 229 CA LEU A 17 -0.597 8.557 -2.686 1.00 0.00 C ATOM 230 C LEU A 17 0.870 8.850 -2.383 1.00 0.00 C ATOM 231 O LEU A 17 1.427 9.836 -2.861 1.00 0.00 O ATOM 232 CB LEU A 17 -1.424 8.723 -1.415 1.00 0.00 C ATOM 233 CG LEU A 17 -1.584 10.215 -1.087 1.00 0.00 C ATOM 234 CD1 LEU A 17 -2.800 10.785 -1.825 1.00 0.00 C ATOM 235 CD2 LEU A 17 -1.785 10.387 0.422 1.00 0.00 C ATOM 0 H LEU A 17 -1.253 6.566 -2.597 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.947 9.261 -3.441 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.404 8.263 -1.545 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.939 8.209 -0.585 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.687 10.747 -1.404 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.907 11.843 -1.587 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.662 10.667 -2.900 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.698 10.251 -1.514 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.899 11.446 0.656 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.680 9.849 0.734 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.919 9.989 0.952 1.00 0.00 H new ATOM 247 N ALA A 18 1.487 7.985 -1.584 1.00 0.00 N ATOM 248 CA ALA A 18 2.887 8.160 -1.222 1.00 0.00 C ATOM 249 C ALA A 18 3.782 8.055 -2.453 1.00 0.00 C ATOM 250 O ALA A 18 4.956 8.424 -2.413 1.00 0.00 O ATOM 251 CB ALA A 18 3.299 7.098 -0.200 1.00 0.00 C ATOM 0 H ALA A 18 1.042 7.162 -1.178 1.00 0.00 H new ATOM 0 HA ALA A 18 3.005 9.152 -0.786 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.347 7.236 0.065 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.683 7.195 0.694 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.161 6.106 -0.630 1.00 0.00 H new ATOM 257 N SER A 19 3.223 7.547 -3.546 1.00 0.00 N ATOM 258 CA SER A 19 3.979 7.395 -4.781 1.00 0.00 C ATOM 259 C SER A 19 4.599 8.723 -5.208 1.00 0.00 C ATOM 260 O SER A 19 5.727 8.761 -5.698 1.00 0.00 O ATOM 261 CB SER A 19 3.059 6.876 -5.887 1.00 0.00 C ATOM 262 OG SER A 19 2.587 7.973 -6.660 1.00 0.00 O ATOM 0 H SER A 19 2.253 7.235 -3.601 1.00 0.00 H new ATOM 0 HA SER A 19 4.783 6.680 -4.607 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.597 6.173 -6.523 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.219 6.334 -5.453 1.00 0.00 H new ATOM 0 HG SER A 19 1.683 8.214 -6.368 1.00 0.00 H new ATOM 268 N LYS A 20 3.855 9.810 -5.021 1.00 0.00 N ATOM 269 CA LYS A 20 4.346 11.132 -5.396 1.00 0.00 C ATOM 270 C LYS A 20 5.224 11.719 -4.295 1.00 0.00 C ATOM 271 O LYS A 20 6.037 12.608 -4.548 1.00 0.00 O ATOM 272 CB LYS A 20 3.169 12.069 -5.674 1.00 0.00 C ATOM 273 CG LYS A 20 2.308 12.190 -4.412 1.00 0.00 C ATOM 274 CD LYS A 20 2.219 13.658 -3.978 1.00 0.00 C ATOM 275 CE LYS A 20 1.312 13.780 -2.750 1.00 0.00 C ATOM 276 NZ LYS A 20 2.092 13.455 -1.522 1.00 0.00 N ATOM 0 H LYS A 20 2.919 9.802 -4.616 1.00 0.00 H new ATOM 0 HA LYS A 20 4.947 11.029 -6.299 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.534 13.051 -5.974 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.571 11.685 -6.500 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.309 11.798 -4.604 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.737 11.590 -3.610 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.213 14.040 -3.747 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.826 14.265 -4.794 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.909 14.790 -2.681 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.462 13.104 -2.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.679 12.621 -1.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.079 13.254 -1.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.063 14.263 -0.868 1.00 0.00 H new ATOM 290 N VAL A 21 5.054 11.222 -3.075 1.00 0.00 N ATOM 291 CA VAL A 21 5.837 11.714 -1.951 1.00 0.00 C ATOM 292 C VAL A 21 7.312 11.387 -2.141 1.00 0.00 C ATOM 293 O VAL A 21 8.187 12.133 -1.702 1.00 0.00 O ATOM 294 CB VAL A 21 5.333 11.096 -0.646 1.00 0.00 C ATOM 295 CG1 VAL A 21 6.243 11.522 0.508 1.00 0.00 C ATOM 296 CG2 VAL A 21 3.907 11.581 -0.372 1.00 0.00 C ATOM 0 H VAL A 21 4.387 10.486 -2.842 1.00 0.00 H new ATOM 0 HA VAL A 21 5.723 12.797 -1.902 1.00 0.00 H new ATOM 0 HB VAL A 21 5.341 10.009 -0.733 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.883 11.081 1.437 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.260 11.181 0.315 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.236 12.608 0.595 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.546 11.142 0.558 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.903 12.668 -0.286 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.256 11.279 -1.193 1.00 0.00 H new ATOM 306 N MET A 22 7.578 10.270 -2.802 1.00 0.00 N ATOM 307 CA MET A 22 8.951 9.853 -3.053 1.00 0.00 C ATOM 308 C MET A 22 9.658 10.875 -3.934 1.00 0.00 C ATOM 309 O MET A 22 10.839 10.728 -4.250 1.00 0.00 O ATOM 310 CB MET A 22 8.966 8.485 -3.739 1.00 0.00 C ATOM 311 CG MET A 22 8.090 7.508 -2.954 1.00 0.00 C ATOM 312 SD MET A 22 8.514 5.811 -3.418 1.00 0.00 S ATOM 313 CE MET A 22 7.247 4.981 -2.427 1.00 0.00 C ATOM 0 H MET A 22 6.867 9.639 -3.172 1.00 0.00 H new ATOM 0 HA MET A 22 9.474 9.782 -2.099 1.00 0.00 H new ATOM 0 HB2 MET A 22 8.600 8.576 -4.762 1.00 0.00 H new ATOM 0 HB3 MET A 22 9.987 8.107 -3.798 1.00 0.00 H new ATOM 0 HG2 MET A 22 8.236 7.651 -1.883 1.00 0.00 H new ATOM 0 HG3 MET A 22 7.037 7.700 -3.160 1.00 0.00 H new ATOM 0 HE1 MET A 22 7.326 3.903 -2.565 1.00 0.00 H new ATOM 0 HE2 MET A 22 7.391 5.224 -1.374 1.00 0.00 H new ATOM 0 HE3 MET A 22 6.259 5.316 -2.745 1.00 0.00 H new ATOM 323 N ASN A 23 8.925 11.914 -4.329 1.00 0.00 N ATOM 324 CA ASN A 23 9.481 12.961 -5.175 1.00 0.00 C ATOM 325 C ASN A 23 9.053 14.332 -4.660 1.00 0.00 C ATOM 326 O ASN A 23 9.892 15.141 -4.261 1.00 0.00 O ATOM 327 CB ASN A 23 9.006 12.783 -6.630 1.00 0.00 C ATOM 328 CG ASN A 23 7.948 11.685 -6.711 1.00 0.00 C ATOM 329 OD1 ASN A 23 8.185 10.517 -6.181 1.00 0.00 O flip ATOM 330 ND2 ASN A 23 6.875 11.900 -7.276 1.00 0.00 N flip ATOM 0 H ASN A 23 7.946 12.051 -4.076 1.00 0.00 H new ATOM 0 HA ASN A 23 10.568 12.889 -5.146 1.00 0.00 H new ATOM 0 HB2 ASN A 23 8.596 13.721 -7.003 1.00 0.00 H new ATOM 0 HB3 ASN A 23 9.853 12.529 -7.268 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.691 12.814 -7.690 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.171 11.164 -7.330 1.00 0.00 H new HETATM 337 N NH2 A 24 7.785 14.642 -4.646 1.00 0.00 N TER 340 NH2 A 24